sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one

C33H23N2NaO2S — CID 87711215

About sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one

sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 87711215) has the molecular formula C33H23N2NaO2S and a molecular weight of 534.62 g/mol. Its IUPAC name is sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 87711215
• Molecular Formula: C33H23N2NaO2S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.14
• IUPAC Name: sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N(c2cc[c-]cc2)c2ccccc2)S/C1=C\c1ccc2cc(OCc3ccccc3)ccc2c1.[Na+]
• InChI: InChI=1S/C33H23N2O2S.Na/c36-32-31(38-33(34-32)35(28-12-6-2-7-13-28)29-14-8-3-9-15-29)21-25-16-17-27-22-30(19-18-26(27)20-25)37-23-24-10-4-1-5-11-24;/h1-2,4-22H,23H2;/q-1;+1/b31-21-
• InChIKey: PNWLXAQXXUHECC-ITAKFYBTSA-N
• XLogP: 5.03
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one (CID 87711215) is sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one?

The canonical SMILES for sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N(c2cc[c-]cc2)c2ccccc2)S/C1=C\c1ccc2cc(OCc3ccccc3)ccc2c1.[Na+].

What is the InChIKey of sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one?

The InChIKey is PNWLXAQXXUHECC-ITAKFYBTSA-N. The full InChI is InChI=1S/C33H23N2O2S.Na/c36-32-31(38-33(34-32)35(28-12-6-2-7-13-28)29-14-8-3-9-15-29)21-25-16-17-27-22-30(19-18-26(27)20-25)37-23-24-10-4-1-5-11-24;/h1-2,4-22H,23H2;/q-1;+1/b31-21-;.

What are the key properties of sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one?

sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 534.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 87711215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).